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K8I3Cl4

Alexandria ALEX

Alex-ID: agm005703311 · Space group: C2/m (#12)

Basic Information

Formula
K8I3Cl4
Alex-ID
agm005703311
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.14
ų
Cell a
9.5609
Å
Cell b
9.6006
Å
Cell c
9.6006
Å
α angle
90.11
°
β angle
119.75
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8I3Cl4
K
8.00 · 53.3%
I
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-1.7296
eV/atom
Corrected total energy
-44.4274
eV
Raw total energy
-44.4274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4115
eV
DOS at Fermi level
2.6498
Total magnetisation
0.8417
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

KI K KCl

Computed at

2023-06-29 18:04:22.190356

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703311).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005703311
data_agm005703311
_cell_length_a     9.56085
_cell_length_b     9.60059
_cell_length_c     9.60058
_cell_angle_alpha  90.11461
_cell_angle_beta   119.75299
_cell_angle_gamma  119.75300
_cell_volume       627.13952
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.47832 0.22830 0.22830 1.00000
  K2 K 1.00000 0.75746 0.24254 1.00000
  K3 K 0.98265 0.23705 0.23705 1.00000
  K4 K 0.50000 0.75972 0.24028 1.00000
  K5 K 0.50000 0.24028 0.75972 1.00000
  K6 K 0.01735 0.76295 0.76295 1.00000
  K7 K 0.00000 0.24254 0.75746 1.00000
  K8 K 0.52168 0.77170 0.77170 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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